5R13
PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 18, DMSO-free
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-11-29 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.827 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 88.660, 82.292, 92.689 |
Unit cell angles | 90.00, 107.90, 90.00 |
Refinement procedure
Resolution | 22.110 - 1.870 |
R-factor | 0.2292 |
Rwork | 0.227 |
R-free | 0.27490 |
Structure solution method | FOURIER SYNTHESIS |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | REFMAC (5.8.0238) |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 22.110 | 50.000 | 1.980 |
High resolution limit [Å] | 1.870 | 5.560 | 1.870 |
Rmerge | 0.075 | 0.029 | 3.146 |
Rmeas | 0.081 | 0.032 | 3.408 |
Total number of observations | 354403 | ||
Number of reflections | 52365 | 2040 | 8287 |
<I/σ(I)> | 13.66 | 59.34 | 0.58 |
Completeness [%] | 99.5 | 0.992 | 0.979 |
Redundancy | 6.759 | 7.14 | 6.6 |
CC(1/2) | 0.999 | 0.999 | 0.306 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000 |